EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	96LBS2W3AE
EPA CompTox	DTXSID30370066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

96LBS2W3AE

EPA CompTox

DTXSID30370066


InChI Key	VJBFZHHRVCPAPZ-UHFFFAOYSA-N
Smiles	CC(=O)c1c(Cl)ccc(F)c1Cl
InChI	InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-3H,1H3

InChI Key

VJBFZHHRVCPAPZ-UHFFFAOYSA-N

Smiles

CC(=O)c1c(Cl)ccc(F)c1Cl

InChI

InChI=1S/C8H5Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-3H,1H3

Property Name	Value
Molecular Formula	C8H5Cl2F1O1
Molecular Weight	205.97
AlogP	3.34
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H5Cl2F1O1

Molecular Weight

205.97

AlogP

3.34

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	290835-85-7
NORMAN SUSDAT
FDA SRS	96LBS2W3AE
PubChem	2733982
ChemSpider	2015744.0

Resources

Reference

CAS NUMBER

290835-85-7

NORMAN SUSDAT

FDA SRS

96LBS2W3AE

PubChem

2733982

ChemSpider

2015744.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2',6'-DICHLORO-3'-FLUOROACETOPHENONE

Structure

Physicochemical Descriptors

Cross References